CID 42281873

873075-54-8

Structural Information

Molecular Formula

C₇H₁₀BrNS

SMILES

CC(C)(C)C1=CSC(=N1)Br

InChI

InChI=1S/C7H10BrNS/c1-7(2,3)5-4-10-6(8)9-5/h4H,1-3H3

InChIKey

ILKZEOZQPGBUCV-UHFFFAOYSA-N

Compound name

2-bromo-4-tert-butyl-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 101
Patents: 218.97173 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.97901	134.4
[M+Na]+	241.96095	148.5
[M-H]-	217.96445	140.7
[M+NH4]+	237.00555	158.5
[M+K]+	257.93489	137.8
[M+H-H2O]+	201.96899	135.6
[M+HCOO]-	263.96993	150.6
[M+CH3COO]-	277.98558	183.3
[M+Na-2H]-	239.94640	139.6
[M]+	218.97118	155.6
[M]-	218.97228	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe